3-[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline

• ChemBase编号: 123728
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c(n[nH]c1c1cc(c(c(c1)OC)OC)OC)c1cc(N)ccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1[nH]nc(n1)c1cccc(c1)N
• InChI: InChI=1S/C17H18N4O3/c1-22-13-8-11(9-14(23-2)15(13)24-3)17-19-16(20-21-17)10-5-4-6-12(18)7-10/h4-9H,18H2,1-3H3,(H,19,20,21)
• InChIKey: SKWCTPDADFKXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline
• IUPAC传统名: 3-[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline
• 别名: 3-(5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl)aniline

登记号

• PubChem SID: 162218081
• PubChem CID: 43841817

理论计算性质

• Acid pKa: 11.165644
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.673366
• LogD (pH = 7.4): 2.6751897
• Log P: 2.6752863
• 摩尔折射率: 113.5222 cm^3
• 极化性: 35.48801 Å^3
• 极化表面积: 95.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true